1-[(2,2-difluoroethenyl)oxy]-3,3-dimethylbutan-2-amine

• ChemBase ID: 277231
• Molecular Formular: C8H15F2NO
• Molecular Mass: 179.2076064
• Monoisotopic Mass: 179.11217055
• SMILES: C(=COCC(C(C)(C)C)N)(F)F
• Canonical SMILES: NC(C(C)(C)C)COC=C(F)F
• InChI: InChI=1S/C8H15F2NO/c1-8(2,3)6(11)4-12-5-7(9)10/h5-6H,4,11H2,1-3H3
• InChIKey: FFJSOXRLAZZCGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,2-difluoroethenyl)oxy]-3,3-dimethylbutan-2-amine
• IUPAC Traditional name: 1-[(2,2-difluoroethenyl)oxy]-3,3-dimethylbutan-2-amine
• Synonyms: 1-[(2,2-difluoroethenyl)oxy]-3,3-dimethylbutan-2-amine

Database IDs

• MDL Number: MFCD19686381
• PubChem SID: 164333141
• PubChem CID: 54594570

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2942959
• LogD (pH = 7.4): -0.35397404
• Log P: 1.6934611
• Molar Refractivity: 53.5966 cm^3
• Polarizability: 16.938766 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.373

Product Information

• Purity: 95%